PC-Compounds ::= { { id { id cid 72949747 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 14, 16, 17, 26, 29, 8, 12, 37, 7, 9, 15, 30, 8, 14, 10, 12, 16, 11, 31, 32, 13, 33, 34, 17, 14, 35, 36, 20, 21, 18, 19, 19, 22, 23, 24, 38, 25, 39, 27, 40, 28, 41, 26, 42, 26, 43, 28, 44, 45, 46, 47, 48 }, order { double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 15, below 30, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 29176, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 82632, 10, -4 }, { 82632, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 9207, 10, -3 }, { 9207, 10, -3 }, { 38, 10, -1 }, { 5203, 10, -3 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 82561, 10, -4 }, { 82561, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 97427, 10, -4 }, { 97427, 10, -4 }, { 411, 10, -2 }, { 32631, 10, -4 }, { 349, 10, -2 } }, y { { 3019, 10, -4 }, { 3019, 10, -4 }, { -37673, 10, -4 }, { 32673, 10, -4 }, { -27327, 10, -4 }, { -7327, 10, -4 }, { -12327, 10, -4 }, { -22327, 10, -4 }, { -12327, 10, -4 }, { -27674, 10, -4 }, { -22535, 10, -4 }, { -22327, 10, -4 }, { -12119, 10, -4 }, { -698, 10, -3 }, { 2673, 10, -4 }, { -698, 10, -3 }, { -27674, 10, -4 }, { -12119, 10, -4 }, { -22535, 10, -4 }, { 7673, 10, -4 }, { 7673, 10, -4 }, { -655, 10, -3 }, { -28104, 10, -4 }, { 17673, 10, -4 }, { 17673, 10, -4 }, { 22673, 10, -4 }, { -11902, 10, -4 }, { -22752, 10, -4 }, { 37673, 10, -4 }, { -4227, 10, -4 }, { -32464, 10, -4 }, { -32372, 10, -4 }, { -21474, 10, -4 }, { -28372, 10, -4 }, { -6282, 10, -4 }, { -1318, 10, -3 }, { -33527, 10, -4 }, { 4573, 10, -4 }, { 4573, 10, -4 }, { -35, 10, -3 }, { -34304, 10, -4 }, { 20773, 10, -4 }, { 20773, 10, -4 }, { -8781, 10, -4 }, { -25873, 10, -4 }, { 43042, 10, -4 }, { 40773, 10, -4 }, { 32304, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 15, 15, 18, 18, 19, 20, 21, 22, 23, 24, 25, 27 }, aid2 { 15, 20, 21, 19, 22, 23, 24, 25, 27, 28, 26, 26, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 815, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07A38000000000000000000000000000000000000003060 81020000000000814000001E00100000000D0C819802320682C004008802A45240000208002420 000888018608C80C263284B53B84312024D01188A9C799CBF0AEA0000000001000004000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridi ne-1,6,11-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridi ne-1,6,11-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b ]acridine-1,6,11-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridi ne-1,6,11-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridi ne-1,6,11-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benz[b]acridin e-1,6,11-trione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H19NO4/c1-29-14-11-9-13(10-12-14)19-20-17(7-4- 8-18(20)26)25-22-21(19)23(27)15-5-2-3-6-16(15)24(22)28/h2-3,5-6,9-12,19,25H,4, 7-8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OXAPRXMECLXEOV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.13140809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H19NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2C3=C(CCCC3=O)NC4=C2C(=O)C5=CC=CC=C5C4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2C3=C(CCCC3=O)NC4=C2C(=O)C5=CC=CC=C5C4=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 725, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.13140809" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }